1-tert-butyl-3-[(4-tert-butylphenyl)methoxy]-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene

C30H40O — CID 59926363

IUPAC1-tert-butyl-3-[(4-tert-butylphenyl)methoxy]-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene
SMILESC/C=C(C)/C=C/C=C(\C)c1cc(OCc2ccc(C(C)(C)C)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C30H40O/c1-10-22(2)12-11-13-23(3)25-18-27(30(7,8)9)20-28(19-25)31-21-24-14-16-26(17-15-24)29(4,5)6/h10-20H,21H2,1-9H3/b12-11+,22-10+,23-13+
InChIKeyHYWZDDPHJJBURT-HXEJSKKBSA-N
MW416.65 g/mol
LogP8.79
Rot. Bonds6

About 1-tert-butyl-3-[(4-tert-butylphenyl)methoxy]-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene

1-tert-butyl-3-[(4-tert-butylphenyl)methoxy]-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene (PubChem CID 59926363) has the molecular formula C30H40O and a molecular weight of 416.65 g/mol. Its IUPAC name is 1-tert-butyl-3-[(4-tert-butylphenyl)methoxy]-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene.

Molecular Properties

Compound Name1-tert-butyl-3-[(4-tert-butylphenyl)methoxy]-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene
PubChem CID59926363
Molecular FormulaC30H40O
Molecular Weight416.65 g/mol
Exact Mass416.31
IUPAC Name1-tert-butyl-3-[(4-tert-butylphenyl)methoxy]-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene
SMILESC/C=C(C)/C=C/C=C(\C)c1cc(OCc2ccc(C(C)(C)C)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C30H40O/c1-10-22(2)12-11-13-23(3)25-18-27(30(7,8)9)20-28(19-25)31-21-24-14-16-26(17-15-24)29(4,5)6/h10-20H,21H2,1-9H3/b12-11+,22-10+,23-13+
InChIKeyHYWZDDPHJJBURT-HXEJSKKBSA-N
XLogP8.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1,3-ditert-butyl-2-ethoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene
CID 59926362
methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate
CID 135035006
1,3-ditert-butyl-5-[[4-[9-[4-[(3,5-ditert-butylphenoxy)methyl]phenoxy]nonoxy]phenyl]methoxy]benzene
CID 177395046
3-[(4-tert-butylphenyl)methoxy]-5-methylphenol
CID 107679876
(4E,6Z)-7-[3-[(4-tert-butylphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid
CID 173246585
3-[(4-tert-butylphenyl)methoxy]-5-(hydroxymethyl)phenol
CID 101207534
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643
1-tert-butyl-4-[[4-(chloromethyl)phenoxy]methyl]benzene
CID 22280079
1-tert-butyl-4-[[4-(3-methylpent-1-en-3-yl)phenoxy]methyl]benzene
CID 144776562
2-[4-[(4-tert-butylphenyl)methoxy]phenyl]acetic acid
CID 45398570
2-[4-[(4-tert-butylphenoxy)methyl]phenyl]acetic acid
CID 20985349
1,3-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzene;(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;3-hydroxy-3-methylbutan-2-one
CID 142213438

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(4-tert-butylphenyl)methoxy]-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene?
The IUPAC name of 1-tert-butyl-3-[(4-tert-butylphenyl)methoxy]-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene (CID 59926363) is 1-tert-butyl-3-[(4-tert-butylphenyl)methoxy]-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene.
What is the SMILES notation for 1-tert-butyl-3-[(4-tert-butylphenyl)methoxy]-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene?
The canonical SMILES for 1-tert-butyl-3-[(4-tert-butylphenyl)methoxy]-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene is C/C=C(C)/C=C/C=C(\C)c1cc(OCc2ccc(C(C)(C)C)cc2)cc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[(4-tert-butylphenyl)methoxy]-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene?
The InChIKey is HYWZDDPHJJBURT-HXEJSKKBSA-N. The full InChI is InChI=1S/C30H40O/c1-10-22(2)12-11-13-23(3)25-18-27(30(7,8)9)20-28(19-25)31-21-24-14-16-26(17-15-24)29(4,5)6/h10-20H,21H2,1-9H3/b12-11+,22-10+,23-13+.
What are the key properties of 1-tert-butyl-3-[(4-tert-butylphenyl)methoxy]-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene?
1-tert-butyl-3-[(4-tert-butylphenyl)methoxy]-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene has a molecular weight of 416.65 g/mol, XLogP of 8.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(4-tert-butylphenyl)methoxy]-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene is sourced from PubChem (CID 59926363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).